Detailed information for compound 1450422

Basic information

Technical information
  • TDR Targets ID: 1450422
  • Name: 5-(4-bromophenyl)-1-(2-piperidin-1-ylethyl)-6 ,7,8,9-tetrahydro-3H-[1]benzothiolo[3,2-f][1, 4]diazepin-2-one
  • MW: 486.468 | Formula: C24H28BrN3OS
  • H donors: 0 H acceptors: 1 LogP: 5.41 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)C1=NCC(=O)N(c2c1c1CCCCc1s2)CCN1CCCCC1
  • InChi: 1S/C24H28BrN3OS/c25-18-10-8-17(9-11-18)23-22-19-6-2-3-7-20(19)30-24(22)28(21(29)16-26-23)15-14-27-12-4-1-5-13-27/h8-11H,1-7,12-16H2
  • InChiKey: CCUOAAMNNFCDBH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(4-bromophenyl)-1-[2-(1-piperidyl)ethyl]-6,7,8,9-tetrahydro-3H-benzothiopheno[3,2-f][1,4]diazepin-2-one
  • 5-(4-bromophenyl)-1-(2-piperidinoethyl)-6,7,8,9-tetrahydro-3H-benzothiopheno[3,2-f][1,4]diazepin-2-one
  • SMR000286831
  • ASN 04426058
  • MLS000709464

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0019 0.0154 0.0303
Schistosoma mansoni survival motor neuron protein 0.0058 0.087 0.0928
Echinococcus multilocularis GPCR, family 2 0.0019 0.0154 0.0152
Brugia malayi hypothetical protein 0.003 0.0362 0.0722
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Echinococcus granulosus Aminotransferase class III 0.0067 0.1032 0.103
Brugia malayi hypothetical protein 0.0286 0.5019 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0906 0.18
Loa Loa (eye worm) hypothetical protein 0.006 0.0906 0.18
Schistosoma mansoni hypothetical protein 0.0058 0.087 0.0928
Echinococcus multilocularis cpg binding protein 0.0037 0.0476 0.0473
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0067 0.1032 0.1113
Schistosoma mansoni hypothetical protein 0.0019 0.0154 0.0112
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0472 0.8426 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0906 0.1804
Echinococcus granulosus ornithine aminotransferase 0.0067 0.1032 0.103
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 0.6464 1
Echinococcus granulosus cpg binding protein 0.0037 0.0476 0.0473
Loa Loa (eye worm) hypothetical protein 0.0148 0.2507 0.4993
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0906 0.1804
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0154 0.0152
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0154 0.0307
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0056 0.0053
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.5019 0.5018
Onchocerca volvulus Huntingtin homolog 0.0148 0.2507 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2507 0.4993
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.2957 0.4253
Brugia malayi hypothetical protein 0.002 0.0165 0.0329
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0558 0.1111
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0472 0.8426 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.087 0.1733
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0472 0.8426 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0154 0.0307
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.2957 0.4253
Toxoplasma gondii hypothetical protein 0.0059 0.088 0.7737
Mycobacterium ulcerans hypothetical protein 0.0472 0.8426 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.2507 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.5019 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0067 0.1032 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0154 0.0152
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0743 0.0624
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0067 0.1032 1
Mycobacterium ulcerans hypothetical protein 0.0192 0.3313 0.3086
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0067 0.1032 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.044 0.0876
Schistosoma mansoni hypothetical protein 0.0019 0.0154 0.0112
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1006 0.9612
Plasmodium vivax ornithine aminotransferase, putative 0.0067 0.1032 1
Echinococcus multilocularis ornithine aminotransferase 0.0067 0.1032 0.103
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.8823 0.8823
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0051 0.0743 0.0624
Echinococcus granulosus dnaJ subfamily B 0.0494 0.8823 0.8823
Leishmania major mitochondrial DNA polymerase beta 0.0365 0.6464 1
Echinococcus multilocularis ornithine aminotransferase 0.0067 0.1032 0.103
Mycobacterium tuberculosis Probable aminotransferase 0.0472 0.8426 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0154 0.0303
Schistosoma mansoni hypothetical protein 0.0019 0.0154 0.0112
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.3313 0.3086
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.6464 1
Echinococcus granulosus GPCR family 2 0.0019 0.0154 0.0152
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1149 0.1247
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0743 0.0624
Loa Loa (eye worm) hypothetical protein 0.003 0.0362 0.0717
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.044 0.0871
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0051 0.0743 0.0624
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0056 0.0053
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0154 0.0152
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0067 0.1032 0.2056
Schistosoma mansoni hypothetical protein 0.0041 0.0558 0.0573
Echinococcus multilocularis Aminotransferase class III 0.0067 0.1032 0.103
Schistosoma mansoni hypothetical protein 0.0019 0.0154 0.0112
Brugia malayi hypothetical protein 0.0148 0.2507 0.4995
Loa Loa (eye worm) hypothetical protein 0.0041 0.0558 0.1107
Plasmodium falciparum ornithine aminotransferase 0.0067 0.1032 1
Schistosoma mansoni cpg binding protein 0.0037 0.0476 0.0479
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.5019 0.5018
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0948 0.0959
Schistosoma mansoni cpg binding protein 0.0035 0.044 0.0438
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 0.6464 1
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0472 0.8426 1
Schistosoma mansoni hypothetical protein 0.0494 0.8823 1
Schistosoma mansoni cpg binding protein 0.0037 0.0476 0.0479
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0154 0.0152
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.2957 0.4253
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Onchocerca volvulus 0.0058 0.087 0.208

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.1778 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.4668 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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